4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide

C32H39FN4O4 — CID 166519343

IUPAC4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide
SMILESCCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC(CC)CC)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C32H39FN4O4/c1-4-23(5-2)22-36-15-17-37(18-16-36)32(39)35-26-19-29(21-30(20-26)41-28-13-9-25(33)10-14-28)40-27-11-7-24(8-12-27)31(38)34-6-3/h7-14,19-21,23H,4-6,15-18,22H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyYBVCRSMYSMJNQG-UHFFFAOYSA-N
MW562.69 g/mol
LogP6.75
Rot. Bonds11

About 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide

4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide (PubChem CID 166519343) has the molecular formula C32H39FN4O4 and a molecular weight of 562.69 g/mol. Its IUPAC name is 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide
PubChem CID166519343
Molecular FormulaC32H39FN4O4
Molecular Weight562.69 g/mol
Exact Mass562.30
IUPAC Name4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide
SMILESCCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC(CC)CC)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C32H39FN4O4/c1-4-23(5-2)22-36-15-17-37(18-16-36)32(39)35-26-19-29(21-30(20-26)41-28-13-9-25(33)10-14-28)40-27-11-7-24(8-12-27)31(38)34-6-3/h7-14,19-21,23H,4-6,15-18,22H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyYBVCRSMYSMJNQG-UHFFFAOYSA-N
XLogP6.75
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide (CID 166519343) is 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide is CCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC(CC)CC)CC3)cc(Oc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is YBVCRSMYSMJNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O4/c1-4-23(5-2)22-36-15-17-37(18-16-36)32(39)35-26-19-29(21-30(20-26)41-28-13-9-25(33)10-14-28)40-27-11-7-24(8-12-27)31(38)34-6-3/h7-14,19-21,23H,4-6,15-18,22H2,1-3H3,(H,34,38)(H,35,39).
What are the key properties of 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide?
4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutyl)-N-[3-[4-(ethylcarbamoyl)phenoxy]-5-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 166519343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).